REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2wdi_1_1 DATA FIRST_RESID 3 DATA SEQUENCE KVCEISGKRP IVANSIQRRG KAKREGGVGK KTTGISKRRQ YPNLQKVRVR DATA SEQUENCE VAGQEITFRV AASHIPKVYE LVERAKGLKL EGLSPKEIKK ELLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.633 176.600 0.056 0.000 0.988 3 K CA 0.000 56.315 56.287 0.046 0.000 0.838 3 K CB 0.000 32.508 32.500 0.014 0.000 1.064 4 V N 1.572 121.507 119.914 0.035 0.000 2.808 4 V HA 0.457 4.577 4.120 0.000 0.000 0.308 4 V C -1.101 175.006 176.094 0.021 0.000 1.099 4 V CA -0.691 61.625 62.300 0.026 0.000 0.920 4 V CB 1.408 33.243 31.823 0.021 0.000 1.014 4 V HN 0.817 nan 8.190 nan 0.000 0.425 5 C N 6.046 125.348 119.300 0.002 0.000 2.624 5 C HA 0.290 4.750 4.460 0.000 0.000 0.397 5 C C 1.677 176.667 174.990 0.001 0.000 1.331 5 C CA 0.256 59.270 59.018 -0.007 0.000 1.716 5 C CB -0.807 26.896 27.740 -0.062 0.000 2.452 5 C HN 1.032 nan 8.230 nan 0.000 0.586 6 E N 3.336 123.565 120.200 0.049 0.000 2.219 6 E HA -0.218 4.132 4.350 0.000 0.000 0.198 6 E C 1.195 177.815 176.600 0.032 0.000 0.998 6 E CA 1.284 57.732 56.400 0.081 0.000 0.818 6 E CB 0.060 29.887 29.700 0.212 0.000 0.741 6 E HN 0.784 nan 8.360 nan 0.000 0.477 7 I N 0.606 121.160 120.570 -0.026 0.000 2.956 7 I HA -0.172 3.998 4.170 0.000 0.000 0.233 7 I C 2.565 178.649 176.117 -0.055 0.000 1.054 7 I CA 1.280 62.554 61.300 -0.042 0.000 1.456 7 I CB -0.814 37.163 38.000 -0.038 0.000 1.297 7 I HN -0.005 nan 8.210 nan 0.000 0.448 8 S N 0.521 116.111 115.700 -0.182 0.000 2.423 8 S HA 0.047 4.517 4.470 0.000 0.000 0.231 8 S C 1.783 176.284 174.600 -0.165 0.000 1.014 8 S CA 0.692 58.714 58.200 -0.295 0.000 0.965 8 S CB -0.727 61.908 63.200 -0.942 0.000 0.785 8 S HN 0.798 nan 8.310 nan 0.000 0.495 9 G N 1.229 109.954 108.800 -0.125 0.000 2.147 9 G HA2 -0.267 3.693 3.960 0.000 0.000 0.244 9 G HA3 -0.267 3.693 3.960 0.000 0.000 0.244 9 G C -0.118 174.744 174.900 -0.063 0.000 1.005 9 G CA 0.191 45.252 45.100 -0.064 0.000 0.713 9 G HN 0.623 nan 8.290 nan 0.000 0.515 10 K N 0.404 120.745 120.400 -0.097 0.000 2.401 10 K HA 0.396 4.716 4.320 0.000 0.000 0.278 10 K C 1.015 177.601 176.600 -0.022 0.000 1.018 10 K CA 0.327 56.575 56.287 -0.065 0.000 0.981 10 K CB 0.391 32.842 32.500 -0.083 0.000 0.933 10 K HN 0.695 nan 8.250 nan 0.000 0.477 11 R N 2.143 122.640 120.500 -0.005 0.000 2.867 11 R HA 0.482 4.822 4.340 0.000 0.000 0.268 11 R C -2.881 173.433 176.300 0.024 0.000 1.014 11 R CA -2.247 53.865 56.100 0.021 0.000 0.946 11 R CB 0.693 31.003 30.300 0.016 0.000 1.208 11 R HN 0.329 nan 8.270 nan 0.000 0.477 12 P HA 0.072 nan 4.420 nan 0.000 0.267 12 P C -0.310 176.958 177.300 -0.052 0.000 1.205 12 P CA 0.039 63.139 63.100 -0.001 0.000 0.765 12 P CB 0.646 32.382 31.700 0.060 0.000 0.828 13 I N 0.518 121.034 120.570 -0.089 0.000 2.648 13 I HA 0.529 4.699 4.170 0.000 0.000 0.304 13 I C -0.274 175.781 176.117 -0.103 0.000 1.009 13 I CA -1.513 59.742 61.300 -0.074 0.000 1.114 13 I CB 1.940 39.908 38.000 -0.053 0.000 1.293 13 I HN -0.033 nan 8.210 nan 0.000 0.449 14 V N 3.660 123.529 119.914 -0.075 0.000 2.775 14 V HA 0.719 4.839 4.120 0.000 0.000 0.299 14 V C 0.584 176.638 176.094 -0.067 0.000 1.062 14 V CA 0.063 62.317 62.300 -0.077 0.000 1.063 14 V CB 0.793 32.586 31.823 -0.051 0.000 0.994 14 V HN 1.000 nan 8.190 nan 0.000 0.483 15 A N 3.803 126.581 122.820 -0.070 0.000 2.594 15 A HA 0.680 5.000 4.320 0.000 0.000 0.295 15 A C -0.791 176.767 177.584 -0.043 0.000 1.071 15 A CA -0.860 51.145 52.037 -0.054 0.000 0.685 15 A CB 1.430 20.393 19.000 -0.060 0.000 1.285 15 A HN 0.680 nan 8.150 nan 0.000 0.405 16 N N 0.279 118.960 118.700 -0.031 0.000 2.476 16 N HA 0.527 5.267 4.740 0.000 0.000 0.275 16 N C -0.711 174.786 175.510 -0.021 0.000 1.190 16 N CA -0.107 52.929 53.050 -0.024 0.000 0.977 16 N CB 1.795 40.271 38.487 -0.018 0.000 1.200 16 N HN 0.534 nan 8.380 nan 0.000 0.515 17 S N 1.233 116.923 115.700 -0.017 0.000 2.667 17 S HA 0.454 4.924 4.470 0.000 0.000 0.304 17 S C -0.877 173.718 174.600 -0.009 0.000 1.135 17 S CA -0.680 57.512 58.200 -0.012 0.000 1.125 17 S CB -0.435 62.758 63.200 -0.011 0.000 0.996 17 S HN 0.294 nan 8.310 nan 0.000 0.474 18 I N 5.268 125.833 120.570 -0.008 0.000 2.297 18 I HA 0.340 4.510 4.170 0.000 0.000 0.291 18 I C 0.138 176.252 176.117 -0.004 0.000 1.033 18 I CA -0.142 61.154 61.300 -0.006 0.000 1.253 18 I CB 1.245 39.241 38.000 -0.006 0.000 1.396 18 I HN 0.473 nan 8.210 nan 0.000 0.476 19 Q N 6.974 126.772 119.800 -0.003 0.000 2.288 19 Q HA 0.460 4.800 4.340 0.000 0.000 0.258 19 Q C -0.333 175.666 176.000 -0.002 0.000 0.957 19 Q CA -0.054 55.748 55.803 -0.002 0.000 0.919 19 Q CB 1.246 29.983 28.738 -0.002 0.000 1.185 19 Q HN 0.494 nan 8.270 nan 0.000 0.408 20 R N 1.842 122.341 120.500 -0.002 0.000 2.750 20 R HA 0.645 4.985 4.340 0.000 0.000 0.281 20 R C -0.227 176.072 176.300 -0.001 0.000 0.972 20 R CA -0.769 55.330 56.100 -0.001 0.000 0.912 20 R CB 2.279 32.578 30.300 -0.002 0.000 1.187 20 R HN 0.390 nan 8.270 nan 0.000 0.464 21 R N 0.690 121.189 120.500 -0.001 0.000 2.725 21 R HA 0.720 5.060 4.340 0.000 0.000 0.277 21 R C -0.713 175.587 176.300 -0.001 0.000 0.987 21 R CA -0.989 55.111 56.100 -0.001 0.000 0.901 21 R CB 2.526 32.826 30.300 -0.000 0.000 1.207 21 R HN 0.885 nan 8.270 nan 0.000 0.463 22 G N 1.563 110.363 108.800 -0.000 0.000 2.406 22 G HA2 -0.114 3.846 3.960 0.000 0.000 0.680 22 G HA3 -0.114 3.846 3.960 0.000 0.000 0.680 22 G C -1.565 173.334 174.900 -0.000 0.000 1.338 22 G CA -1.020 44.080 45.100 -0.000 0.000 0.941 22 G HN 0.453 nan 8.290 nan 0.000 0.633 23 K N 0.846 121.245 120.400 -0.000 0.000 2.267 23 K HA 0.641 4.961 4.320 0.000 0.000 0.282 23 K C 0.966 177.566 176.600 -0.001 0.000 1.078 23 K CA 0.155 56.442 56.287 -0.000 0.000 0.903 23 K CB 0.658 33.158 32.500 -0.000 0.000 1.111 23 K HN 1.395 nan 8.250 nan 0.000 0.475 24 A N 3.879 126.699 122.820 -0.001 0.000 2.609 24 A HA -0.113 4.207 4.320 0.000 0.000 0.232 24 A C 1.087 178.670 177.584 -0.001 0.000 1.041 24 A CA 0.558 52.594 52.037 -0.001 0.000 0.753 24 A CB 0.169 19.168 19.000 -0.001 0.000 0.966 24 A HN 1.038 nan 8.150 nan 0.000 0.510 25 K N 1.540 121.939 120.400 -0.001 0.000 2.167 25 K HA -0.103 4.217 4.320 0.000 0.000 0.203 25 K C 1.964 178.564 176.600 -0.001 0.000 1.052 25 K CA 1.184 57.470 56.287 -0.001 0.000 0.956 25 K CB -0.124 32.375 32.500 -0.001 0.000 0.735 25 K HN 0.747 nan 8.250 nan 0.000 0.451 26 R N 0.521 121.020 120.500 -0.001 0.000 2.211 26 R HA -0.161 4.179 4.340 0.000 0.000 0.240 26 R C 0.085 176.385 176.300 -0.001 0.000 1.144 26 R CA 1.553 57.652 56.100 -0.001 0.000 0.992 26 R CB 0.074 30.374 30.300 -0.001 0.000 0.869 26 R HN 0.399 nan 8.270 nan 0.000 0.462 27 E N -2.005 118.195 120.200 -0.001 0.000 4.050 27 E HA 0.264 4.614 4.350 0.000 0.000 0.283 27 E C 1.415 178.015 176.600 -0.001 0.000 0.811 27 E CA -0.271 56.129 56.400 -0.001 0.000 1.609 27 E CB -0.538 29.162 29.700 -0.000 0.000 2.009 27 E HN 0.100 nan 8.360 nan 0.000 0.442 28 G N 0.140 108.939 108.800 -0.000 0.000 2.875 28 G HA2 -0.029 3.931 3.960 0.000 0.000 0.227 28 G HA3 -0.029 3.931 3.960 0.000 0.000 0.227 28 G C 0.662 175.561 174.900 -0.000 0.000 1.259 28 G CA 1.470 46.569 45.100 -0.000 0.000 0.780 28 G HN 0.665 nan 8.290 nan 0.000 0.685 29 G N -3.408 105.392 108.800 -0.001 0.000 2.404 29 G HA2 0.425 4.385 3.960 0.000 0.000 0.253 29 G HA3 0.425 4.385 3.960 0.000 0.000 0.253 29 G C 0.751 175.651 174.900 -0.001 0.000 1.253 29 G CA 1.553 46.652 45.100 -0.001 0.000 0.917 29 G HN 1.767 nan 8.290 nan 0.000 0.480 30 V N -1.908 118.006 119.914 -0.001 0.000 1.760 30 V HA 0.045 4.165 4.120 0.000 0.000 0.061 30 V C 2.335 178.429 176.094 -0.001 0.000 0.458 30 V CA 2.129 64.429 62.300 -0.001 0.000 1.448 30 V CB -2.176 29.646 31.823 -0.001 0.000 1.714 30 V HN 3.020 nan 8.190 nan 0.000 0.815 31 G N -0.301 108.498 108.800 -0.001 0.000 2.601 31 G HA2 -0.240 3.720 3.960 0.000 0.000 0.261 31 G HA3 -0.240 3.720 3.960 0.000 0.000 0.261 31 G C -0.397 174.503 174.900 -0.001 0.000 1.289 31 G CA 0.556 45.656 45.100 -0.001 0.000 0.920 31 G HN 1.014 nan 8.290 nan 0.000 0.571 32 K N 0.463 120.862 120.400 -0.001 0.000 2.324 32 K HA 0.488 4.808 4.320 0.000 0.000 0.253 32 K C -0.404 176.195 176.600 -0.001 0.000 0.932 32 K CA -0.938 55.348 56.287 -0.001 0.000 0.799 32 K CB 2.022 34.522 32.500 -0.001 0.000 1.154 32 K HN 0.428 nan 8.250 nan 0.000 0.425 33 K N 1.482 121.881 120.400 -0.001 0.000 2.203 33 K HA 0.351 4.671 4.320 0.000 0.000 0.251 33 K C -0.503 176.096 176.600 -0.001 0.000 0.944 33 K CA -0.717 55.569 56.287 -0.001 0.000 0.829 33 K CB 2.026 34.525 32.500 -0.001 0.000 1.125 33 K HN 0.442 nan 8.250 nan 0.000 0.430 34 T N 1.608 116.161 114.554 -0.002 0.000 2.753 34 T HA 0.087 4.437 4.350 0.000 0.000 0.297 34 T C 1.308 176.007 174.700 -0.002 0.000 0.981 34 T CA -0.140 61.959 62.100 -0.002 0.000 0.956 34 T CB 1.025 69.891 68.868 -0.002 0.000 0.936 34 T HN 0.439 nan 8.240 nan 0.000 0.463 35 T N 3.037 117.590 114.554 -0.001 0.000 2.746 35 T HA 0.194 4.544 4.350 0.000 0.000 0.267 35 T C 0.950 175.649 174.700 -0.001 0.000 1.039 35 T CA 1.434 63.534 62.100 -0.001 0.000 1.142 35 T CB -0.193 68.674 68.868 -0.001 0.000 0.866 35 T HN 0.887 nan 8.240 nan 0.000 0.444 36 G N -0.362 108.436 108.800 -0.002 0.000 2.503 36 G HA2 0.473 4.433 3.960 0.000 0.000 0.305 36 G HA3 0.473 4.433 3.960 0.000 0.000 0.305 36 G C -1.566 173.332 174.900 -0.003 0.000 1.575 36 G CA -0.861 44.237 45.100 -0.002 0.000 0.890 36 G HN 0.263 nan 8.290 nan 0.000 0.612 37 I N 1.419 121.987 120.570 -0.004 0.000 2.525 37 I HA 0.721 4.891 4.170 0.000 0.000 0.301 37 I C 0.329 176.443 176.117 -0.006 0.000 0.992 37 I CA -0.684 60.612 61.300 -0.006 0.000 1.162 37 I CB 2.161 40.158 38.000 -0.006 0.000 1.332 37 I HN 0.730 nan 8.210 nan 0.000 0.458 38 S N 4.044 119.739 115.700 -0.008 0.000 2.543 38 S HA 0.491 4.961 4.470 0.000 0.000 0.274 38 S C -0.953 173.639 174.600 -0.013 0.000 1.149 38 S CA -1.180 57.015 58.200 -0.009 0.000 0.866 38 S CB 1.797 64.993 63.200 -0.006 0.000 1.111 38 S HN 0.385 nan 8.310 nan 0.000 0.457 39 K N 0.735 121.126 120.400 -0.015 0.000 2.276 39 K HA 0.685 5.005 4.320 0.000 0.000 0.259 39 K C 0.118 176.702 176.600 -0.027 0.000 1.001 39 K CA 0.164 56.438 56.287 -0.022 0.000 0.927 39 K CB 0.249 32.738 32.500 -0.019 0.000 0.969 39 K HN 0.898 nan 8.250 nan 0.000 0.490 40 R N -0.815 119.659 120.500 -0.044 0.000 2.828 40 R HA 0.323 4.663 4.340 0.000 0.000 0.280 40 R C -1.783 174.450 176.300 -0.112 0.000 1.020 40 R CA -1.011 55.052 56.100 -0.060 0.000 0.855 40 R CB 0.251 30.522 30.300 -0.049 0.000 1.278 40 R HN 0.633 nan 8.270 nan 0.000 0.495 41 R N 0.646 121.030 120.500 -0.193 0.000 2.711 41 R HA 0.577 4.917 4.340 0.000 0.000 0.284 41 R C -0.900 175.103 176.300 -0.495 0.000 0.968 41 R CA -1.069 54.827 56.100 -0.339 0.000 0.924 41 R CB 1.982 32.027 30.300 -0.424 0.000 1.162 41 R HN 0.673 nan 8.270 nan 0.000 0.465 42 Q N 2.201 121.764 119.800 -0.397 0.000 2.314 42 Q HA 0.263 4.603 4.340 0.000 0.000 0.259 42 Q C -1.218 174.591 176.000 -0.319 0.000 0.951 42 Q CA -0.560 55.066 55.803 -0.295 0.000 0.909 42 Q CB 1.627 30.287 28.738 -0.130 0.000 1.236 42 Q HN 0.526 nan 8.270 nan 0.000 0.444 43 Y N 1.837 122.138 120.300 0.001 0.000 2.320 43 Y HA 0.332 4.882 4.550 0.000 0.000 0.324 43 Y C -1.815 174.085 175.900 -0.000 0.000 1.190 43 Y CA -2.399 55.701 58.100 0.000 0.000 1.215 43 Y CB 0.646 39.107 38.460 0.002 0.000 1.221 43 Y HN 0.461 nan 8.280 nan 0.000 0.486 44 P HA 0.064 nan 4.420 nan 0.000 0.282 44 P C -0.718 176.633 177.300 0.086 0.000 1.274 44 P CA -0.468 62.687 63.100 0.091 0.000 0.770 44 P CB 0.359 32.092 31.700 0.055 0.000 0.867 45 N N 4.693 123.435 118.700 0.069 0.000 2.429 45 N HA 0.016 4.756 4.740 0.000 0.000 0.298 45 N C -0.357 175.180 175.510 0.045 0.000 1.256 45 N CA -0.245 52.839 53.050 0.056 0.000 1.090 45 N CB -0.291 38.224 38.487 0.047 0.000 1.477 45 N HN 0.280 nan 8.380 nan 0.000 0.491 46 L N -0.079 121.168 121.223 0.040 0.000 2.365 46 L HA 0.600 4.940 4.340 0.000 0.000 0.273 46 L C -0.784 176.108 176.870 0.036 0.000 1.000 46 L CA -0.916 53.948 54.840 0.039 0.000 0.819 46 L CB 1.757 43.839 42.059 0.037 0.000 1.284 46 L HN 0.285 nan 8.230 nan 0.000 0.418 47 Q N 1.467 121.296 119.800 0.048 0.000 2.486 47 Q HA 0.577 4.917 4.340 0.000 0.000 0.274 47 Q C -1.079 174.965 176.000 0.072 0.000 1.076 47 Q CA -1.057 54.776 55.803 0.050 0.000 0.872 47 Q CB 1.762 30.529 28.738 0.048 0.000 1.383 47 Q HN 0.485 nan 8.270 nan 0.000 0.478 48 K N 0.218 120.660 120.400 0.070 0.000 2.118 48 K HA 0.551 4.871 4.320 0.000 0.000 0.267 48 K C -0.944 175.725 176.600 0.116 0.000 0.991 48 K CA -0.380 55.959 56.287 0.087 0.000 0.916 48 K CB 1.300 33.832 32.500 0.054 0.000 1.041 48 K HN 0.273 nan 8.250 nan 0.000 0.455 49 V N 3.580 123.592 119.914 0.163 0.000 2.482 49 V HA 0.418 4.538 4.120 0.000 0.000 0.295 49 V C -0.421 175.766 176.094 0.155 0.000 1.026 49 V CA -0.972 61.450 62.300 0.202 0.000 0.856 49 V CB 1.552 33.559 31.823 0.307 0.000 1.001 49 V HN 0.627 nan 8.190 nan 0.000 0.424 50 R N 2.692 123.255 120.500 0.106 0.000 2.404 50 R HA 0.817 5.157 4.340 0.000 0.000 0.291 50 R C -0.881 175.437 176.300 0.031 0.000 1.025 50 R CA -0.535 55.590 56.100 0.042 0.000 0.991 50 R CB 2.127 32.446 30.300 0.031 0.000 1.053 50 R HN 0.468 nan 8.270 nan 0.000 0.479 51 V N 3.314 123.212 119.914 -0.027 0.000 3.012 51 V HA 0.223 4.343 4.120 0.000 0.000 0.307 51 V C 0.807 176.859 176.094 -0.070 0.000 1.166 51 V CA -0.903 61.352 62.300 -0.076 0.000 0.974 51 V CB 1.994 33.751 31.823 -0.110 0.000 1.040 51 V HN 0.952 nan 8.190 nan 0.000 0.428 52 R N 3.892 124.350 120.500 -0.070 0.000 2.126 52 R HA 0.039 4.379 4.340 0.000 0.000 0.224 52 R C 0.382 176.656 176.300 -0.044 0.000 1.128 52 R CA 1.153 57.226 56.100 -0.045 0.000 0.895 52 R CB -0.926 29.354 30.300 -0.033 0.000 0.817 52 R HN 0.809 nan 8.270 nan 0.000 0.435 53 V N 2.039 121.928 119.914 -0.043 0.000 3.839 53 V HA -0.260 3.860 4.120 0.000 0.000 0.537 53 V C 1.321 177.400 176.094 -0.025 0.000 0.684 53 V CA 1.054 63.336 62.300 -0.030 0.000 2.092 53 V CB -1.428 30.379 31.823 -0.028 0.000 2.483 53 V HN 1.111 nan 8.190 nan 0.000 0.519 54 A N 3.708 126.517 122.820 -0.017 0.000 5.149 54 A HA -0.290 4.030 4.320 0.000 0.000 0.344 54 A C 1.929 179.504 177.584 -0.016 0.000 1.715 54 A CA 3.115 55.144 52.037 -0.014 0.000 0.700 54 A CB -1.686 17.305 19.000 -0.015 0.000 1.461 54 A HN 2.622 nan 8.150 nan 0.000 0.399 55 G N -2.817 105.972 108.800 -0.019 0.000 2.906 55 G HA2 0.397 4.357 3.960 0.000 0.000 0.200 55 G HA3 0.397 4.357 3.960 0.000 0.000 0.200 55 G C 0.496 175.382 174.900 -0.024 0.000 1.101 55 G CA 0.897 45.986 45.100 -0.018 0.000 0.760 55 G HN 0.821 nan 8.290 nan 0.000 0.694 56 Q N 0.584 120.367 119.800 -0.029 0.000 2.651 56 Q HA 0.134 4.474 4.340 0.000 0.000 0.224 56 Q C 0.702 176.674 176.000 -0.046 0.000 1.094 56 Q CA 0.099 55.879 55.803 -0.037 0.000 1.018 56 Q CB 1.041 29.753 28.738 -0.043 0.000 1.292 56 Q HN 0.584 nan 8.270 nan 0.000 0.588 57 E N 0.431 120.599 120.200 -0.054 0.000 2.340 57 E HA 0.044 4.394 4.350 0.000 0.000 0.194 57 E C 0.326 176.868 176.600 -0.097 0.000 0.996 57 E CA -0.281 56.082 56.400 -0.061 0.000 0.869 57 E CB 0.274 29.946 29.700 -0.047 0.000 0.835 57 E HN 0.607 nan 8.360 nan 0.000 0.493 58 I N 2.401 122.894 120.570 -0.128 0.000 2.975 58 I HA -0.263 3.907 4.170 0.000 0.000 0.126 58 I C -0.639 175.305 176.117 -0.289 0.000 0.909 58 I CA 1.222 62.389 61.300 -0.222 0.000 2.776 58 I CB 0.307 38.148 38.000 -0.265 0.000 0.761 58 I HN 0.129 nan 8.210 nan 0.000 0.350 59 T N 6.875 121.243 114.554 -0.310 0.000 2.856 59 T HA 0.697 5.047 4.350 0.000 0.000 0.283 59 T C -0.538 173.949 174.700 -0.354 0.000 1.008 59 T CA -0.561 61.390 62.100 -0.248 0.000 0.997 59 T CB 0.952 69.760 68.868 -0.100 0.000 0.992 59 T HN 0.424 nan 8.240 nan 0.000 0.454 60 F N 2.156 122.109 119.950 0.006 0.000 2.450 60 F HA 0.704 5.231 4.527 0.000 0.000 0.328 60 F C 1.024 176.837 175.800 0.022 0.000 1.068 60 F CA -1.192 56.818 58.000 0.015 0.000 1.007 60 F CB 1.429 40.445 39.000 0.027 0.000 1.251 60 F HN 0.344 nan 8.300 nan 0.000 0.492 61 R N 2.218 122.887 120.500 0.281 0.000 2.607 61 R HA 0.503 4.843 4.340 0.000 0.000 0.278 61 R C -1.987 174.394 176.300 0.134 0.000 1.637 61 R CA -0.174 56.015 56.100 0.149 0.000 1.325 61 R CB 1.092 31.449 30.300 0.095 0.000 1.211 61 R HN 0.581 nan 8.270 nan 0.000 0.565 62 V N 1.675 121.659 119.914 0.116 0.000 3.001 62 V HA 0.771 4.891 4.120 0.000 0.000 0.314 62 V C -0.161 175.965 176.094 0.053 0.000 1.099 62 V CA -0.672 61.666 62.300 0.063 0.000 0.989 62 V CB 2.100 33.943 31.823 0.033 0.000 1.040 62 V HN 0.753 nan 8.190 nan 0.000 0.434 63 A N 3.430 126.266 122.820 0.028 0.000 2.492 63 A HA 0.578 4.898 4.320 0.000 0.000 0.236 63 A C 1.542 179.170 177.584 0.073 0.000 1.078 63 A CA 0.658 52.718 52.037 0.038 0.000 0.773 63 A CB 0.133 19.135 19.000 0.003 0.000 1.023 63 A HN 1.906 nan 8.150 nan 0.000 0.504 64 A N 1.150 124.008 122.820 0.065 0.000 1.858 64 A HA -0.097 4.223 4.320 0.000 0.000 0.216 64 A C 2.414 180.043 177.584 0.075 0.000 1.190 64 A CA 2.538 54.610 52.037 0.057 0.000 0.617 64 A CB -1.491 17.534 19.000 0.041 0.000 0.827 64 A HN 1.838 nan 8.150 nan 0.000 0.443 65 S N -0.685 115.079 115.700 0.107 0.000 2.444 65 S HA -0.267 4.203 4.470 0.000 0.000 0.244 65 S C 1.188 175.886 174.600 0.163 0.000 1.025 65 S CA 2.002 60.291 58.200 0.148 0.000 0.995 65 S CB -0.616 62.716 63.200 0.221 0.000 0.781 65 S HN 0.711 nan 8.310 nan 0.000 0.496 66 H N -0.378 118.683 119.070 -0.015 0.000 2.662 66 H HA 0.506 5.062 4.556 0.000 0.000 0.268 66 H C 1.230 176.538 175.328 -0.033 0.000 1.152 66 H CA -0.478 55.554 56.048 -0.027 0.000 1.072 66 H CB -0.119 29.622 29.762 -0.034 0.000 1.660 66 H HN 0.369 nan 8.280 nan 0.000 0.584 67 I N 1.570 122.179 120.570 0.066 0.000 2.226 67 I HA -0.133 4.037 4.170 0.000 0.000 0.245 67 I C -0.338 175.801 176.117 0.038 0.000 1.100 67 I CA 0.790 62.122 61.300 0.053 0.000 1.374 67 I CB -1.265 36.757 38.000 0.035 0.000 1.057 67 I HN 0.203 nan 8.210 nan 0.000 0.413 68 P HA -0.248 nan 4.420 nan 0.000 0.215 68 P C 1.470 178.780 177.300 0.015 0.000 1.157 68 P CA 1.782 64.851 63.100 -0.052 0.000 0.874 68 P CB -0.064 31.584 31.700 -0.087 0.000 0.790 69 K N -0.014 120.366 120.400 -0.033 0.000 2.362 69 K HA -0.086 4.234 4.320 0.000 0.000 0.202 69 K C 1.930 178.508 176.600 -0.038 0.000 1.045 69 K CA 0.781 57.045 56.287 -0.038 0.000 0.936 69 K CB -1.147 31.319 32.500 -0.057 0.000 0.747 69 K HN -0.020 nan 8.250 nan 0.000 0.467 70 V N -0.320 119.585 119.914 -0.015 0.000 2.283 70 V HA -0.217 3.903 4.120 0.000 0.000 0.243 70 V C 1.565 177.656 176.094 -0.006 0.000 1.039 70 V CA 1.582 63.800 62.300 -0.136 0.000 1.016 70 V CB -0.545 31.220 31.823 -0.098 0.000 0.650 70 V HN 0.235 nan 8.190 nan 0.000 0.449 71 Y N 0.115 120.383 120.300 -0.053 0.000 2.352 71 Y HA -0.112 4.438 4.550 0.000 0.000 0.292 71 Y C 2.588 178.478 175.900 -0.017 0.000 1.136 71 Y CA 0.863 58.956 58.100 -0.010 0.000 1.227 71 Y CB -0.417 38.040 38.460 -0.004 0.000 0.991 71 Y HN 0.253 nan 8.280 nan 0.000 0.545 72 E N 0.587 120.858 120.200 0.118 0.000 2.058 72 E HA -0.200 4.150 4.350 0.000 0.000 0.194 72 E C 2.076 178.689 176.600 0.021 0.000 0.997 72 E CA 1.219 57.648 56.400 0.048 0.000 0.801 72 E CB -0.323 29.385 29.700 0.012 0.000 0.746 72 E HN 0.445 nan 8.360 nan 0.000 0.450 73 L N -0.086 121.135 121.223 -0.002 0.000 1.937 73 L HA -0.213 4.127 4.340 0.000 0.000 0.213 73 L C 2.679 179.555 176.870 0.010 0.000 1.077 73 L CA 1.090 55.929 54.840 -0.001 0.000 0.758 73 L CB -0.971 41.081 42.059 -0.010 0.000 0.888 73 L HN -0.013 nan 8.230 nan 0.000 0.433 74 V N 0.061 119.976 119.914 0.002 0.000 2.285 74 V HA -0.408 3.712 4.120 0.000 0.000 0.260 74 V C 2.496 178.590 176.094 -0.001 0.000 1.089 74 V CA 2.391 64.685 62.300 -0.010 0.000 1.082 74 V CB -0.706 31.067 31.823 -0.082 0.000 0.681 74 V HN 0.493 nan 8.190 nan 0.000 0.452 75 E N 0.943 121.151 120.200 0.012 0.000 1.998 75 E HA -0.200 4.150 4.350 0.000 0.000 0.196 75 E C 1.873 178.482 176.600 0.016 0.000 1.003 75 E CA 1.459 57.872 56.400 0.021 0.000 0.829 75 E CB -0.344 29.378 29.700 0.037 0.000 0.777 75 E HN 0.776 nan 8.360 nan 0.000 0.460 76 R N -0.169 120.341 120.500 0.016 0.000 4.160 76 R HA 0.257 4.597 4.340 0.000 0.000 0.216 76 R C 0.398 176.705 176.300 0.013 0.000 2.009 76 R CA 0.687 56.794 56.100 0.013 0.000 1.664 76 R CB -0.050 30.257 30.300 0.011 0.000 1.216 76 R HN 0.125 nan 8.270 nan 0.000 0.648 77 A N 0.453 123.280 122.820 0.013 0.000 2.530 77 A HA 0.151 4.471 4.320 0.000 0.000 0.214 77 A C 1.221 178.811 177.584 0.010 0.000 1.352 77 A CA -0.499 51.546 52.037 0.014 0.000 1.035 77 A CB 0.402 19.413 19.000 0.019 0.000 1.296 77 A HN 0.310 nan 8.150 nan 0.000 0.563 78 K N 0.307 120.712 120.400 0.008 0.000 2.288 78 K HA 0.004 4.324 4.320 0.000 0.000 0.201 78 K C 1.262 177.865 176.600 0.006 0.000 1.048 78 K CA 0.867 57.158 56.287 0.006 0.000 0.956 78 K CB -0.029 32.475 32.500 0.006 0.000 0.746 78 K HN 0.350 nan 8.250 nan 0.000 0.461 79 G N 1.513 110.317 108.800 0.007 0.000 3.530 79 G HA2 0.223 4.183 3.960 0.000 0.000 0.269 79 G HA3 0.223 4.183 3.960 0.000 0.000 0.269 79 G C -0.404 174.500 174.900 0.006 0.000 1.314 79 G CA -0.103 45.001 45.100 0.006 0.000 1.441 79 G HN 0.027 nan 8.290 nan 0.000 0.595 80 L N -0.784 120.442 121.223 0.006 0.000 2.465 80 L HA 0.525 4.865 4.340 0.000 0.000 0.257 80 L C -0.860 176.012 176.870 0.004 0.000 0.988 80 L CA -1.085 53.758 54.840 0.006 0.000 0.827 80 L CB 3.069 45.133 42.059 0.009 0.000 1.397 80 L HN -0.061 nan 8.230 nan 0.000 0.410 81 K N 4.126 124.528 120.400 0.003 0.000 2.347 81 K HA 0.444 4.764 4.320 0.000 0.000 0.262 81 K C -1.719 174.881 176.600 0.000 0.000 1.052 81 K CA -0.608 55.680 56.287 0.001 0.000 0.946 81 K CB 0.487 32.988 32.500 0.001 0.000 1.220 81 K HN 0.300 nan 8.250 nan 0.000 0.450 82 L N 3.663 124.886 121.223 -0.001 0.000 2.343 82 L HA 0.519 4.859 4.340 0.000 0.000 0.278 82 L C -0.384 176.483 176.870 -0.006 0.000 0.996 82 L CA -0.649 54.189 54.840 -0.003 0.000 0.831 82 L CB 0.703 42.760 42.059 -0.003 0.000 1.232 82 L HN 0.640 nan 8.230 nan 0.000 0.413 83 E N 0.886 121.081 120.200 -0.007 0.000 2.390 83 E HA 0.833 5.183 4.350 0.000 0.000 0.242 83 E C -0.532 176.062 176.600 -0.010 0.000 0.907 83 E CA -0.387 56.008 56.400 -0.009 0.000 0.884 83 E CB 0.941 30.637 29.700 -0.007 0.000 1.788 83 E HN 0.722 nan 8.360 nan 0.000 0.427 84 G N 0.230 109.024 108.800 -0.010 0.000 2.854 84 G HA2 -0.223 3.737 3.960 0.000 0.000 0.686 84 G HA3 -0.223 3.737 3.960 0.000 0.000 0.686 84 G C -0.524 174.368 174.900 -0.014 0.000 1.202 84 G CA -0.394 44.700 45.100 -0.011 0.000 0.878 84 G HN 0.371 nan 8.290 nan 0.000 0.583 85 L N 1.870 123.085 121.223 -0.014 0.000 2.717 85 L HA 0.199 4.539 4.340 0.000 0.000 0.281 85 L C 1.324 178.183 176.870 -0.020 0.000 1.329 85 L CA 0.806 55.635 54.840 -0.018 0.000 1.202 85 L CB -0.371 41.678 42.059 -0.016 0.000 1.425 85 L HN 0.753 nan 8.230 nan 0.000 0.438 86 S N -0.613 115.073 115.700 -0.022 0.000 2.668 86 S HA 0.233 4.703 4.470 0.000 0.000 0.244 86 S C -1.360 173.219 174.600 -0.034 0.000 1.140 86 S CA -0.811 57.375 58.200 -0.024 0.000 1.134 86 S CB 0.267 63.456 63.200 -0.018 0.000 0.954 86 S HN 0.320 nan 8.310 nan 0.000 0.490 87 P HA -0.236 nan 4.420 nan 0.000 0.217 87 P C 1.432 178.690 177.300 -0.071 0.000 1.148 87 P CA 1.248 64.312 63.100 -0.061 0.000 0.834 87 P CB 0.181 31.842 31.700 -0.063 0.000 0.783 88 K N 1.091 121.459 120.400 -0.055 0.000 2.025 88 K HA -0.143 4.177 4.320 0.000 0.000 0.207 88 K C 1.888 178.464 176.600 -0.039 0.000 1.049 88 K CA 1.573 57.829 56.287 -0.051 0.000 0.933 88 K CB -0.338 32.141 32.500 -0.036 0.000 0.714 88 K HN 0.148 nan 8.250 nan 0.000 0.438 89 E N 0.621 120.803 120.200 -0.029 0.000 2.112 89 E HA -0.064 4.286 4.350 0.000 0.000 0.190 89 E C 2.069 178.659 176.600 -0.016 0.000 0.979 89 E CA 0.610 57.000 56.400 -0.017 0.000 0.814 89 E CB -0.020 29.672 29.700 -0.013 0.000 0.762 89 E HN 0.171 nan 8.360 nan 0.000 0.460 90 I N 1.825 122.379 120.570 -0.026 0.000 2.151 90 I HA -0.297 3.873 4.170 0.000 0.000 0.243 90 I C 2.367 178.473 176.117 -0.019 0.000 1.080 90 I CA 1.582 62.868 61.300 -0.024 0.000 1.339 90 I CB -0.896 37.081 38.000 -0.039 0.000 1.039 90 I HN 0.105 nan 8.210 nan 0.000 0.409 91 K N 1.304 121.673 120.400 -0.051 0.000 2.001 91 K HA -0.259 4.061 4.320 0.000 0.000 0.208 91 K C 2.184 178.798 176.600 0.024 0.000 1.048 91 K CA 1.806 58.059 56.287 -0.055 0.000 0.932 91 K CB -0.021 32.384 32.500 -0.158 0.000 0.715 91 K HN 0.050 nan 8.250 nan 0.000 0.437 92 K N 1.465 121.868 120.400 0.005 0.000 2.000 92 K HA -0.187 4.133 4.320 0.000 0.000 0.218 92 K C 1.537 178.156 176.600 0.032 0.000 1.053 92 K CA 2.193 58.493 56.287 0.020 0.000 0.946 92 K CB -0.391 32.112 32.500 0.005 0.000 0.723 92 K HN 0.134 nan 8.250 nan 0.000 0.446 93 E N 0.233 120.446 120.200 0.021 0.000 2.515 93 E HA -0.087 4.263 4.350 0.000 0.000 0.201 93 E C 0.466 177.087 176.600 0.035 0.000 1.071 93 E CA 0.380 56.793 56.400 0.023 0.000 0.880 93 E CB -0.142 29.565 29.700 0.012 0.000 0.828 93 E HN 0.392 nan 8.360 nan 0.000 0.540 94 L N 1.282 122.539 121.223 0.057 0.000 2.998 94 L HA 0.026 4.366 4.340 0.000 0.000 0.234 94 L C 0.723 177.641 176.870 0.081 0.000 1.350 94 L CA -0.175 54.714 54.840 0.082 0.000 1.202 94 L CB -0.105 42.042 42.059 0.146 0.000 1.583 94 L HN 0.048 nan 8.230 nan 0.000 0.456 95 L N -0.135 121.120 121.223 0.053 0.000 4.839 95 L HA -0.395 3.945 4.340 0.000 0.000 0.445 95 L C 0.144 177.046 176.870 0.054 0.000 1.101 95 L CA 2.382 57.248 54.840 0.043 0.000 0.952 95 L CB -1.505 40.574 42.059 0.033 0.000 1.871 95 L HN 0.505 nan 8.230 nan 0.000 0.893 96 K N 0.000 120.449 120.400 0.082 0.000 2.780 96 K HA 0.000 4.320 4.320 0.000 0.000 0.191 96 K CA 0.000 nan 56.287 nan 0.000 0.838 96 K CB 0.000 nan 32.500 nan 0.000 1.064 96 K HN 0.000 nan 8.250 nan 0.000 0.543